2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 620938
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CC(CO)(CCC1)CC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCC1(CO)CCCN(C1)CC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C19H30N2O3/c1-3-19(15-22)10-4-12-21(14-19)13-18(23)20-11-9-16-5-7-17(24-2)8-6-16/h5-8,22H,3-4,9-15H2,1-2H3,(H,20,23)
• InChIKey: PNBMAFDUXUHAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.970501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50882393
• LogD (pH = 7.4): 1.203719
• Log P: 1.6974866
• 摩尔折射率: 96.0098 cm^3
• 极化性: 37.567646 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8